dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate

C65H78BrF15K2N14O9 — CID 158347573

About dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate

dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate (PubChem CID 158347573) has the molecular formula C65H78BrF15K2N14O9 and a molecular weight of 1643.50 g/mol. Its IUPAC name is dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate.

Molecular Properties

• Compound Name: dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate
• PubChem CID: 158347573
• Molecular Formula: C65H78BrF15K2N14O9
• Molecular Weight: 1643.50 g/mol
• Exact Mass: 1641.44
• IUPAC Name: dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate
• SMILES: CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C.CCC(C(C)=O)n1nc(C(F)(F)F)cc1C.CCOC(=O)C(Br)CC.Cc1cc(C(F)(F)F)n[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
• InChI: InChI=1S/C21H21F4N5O.C12H12FN3.C10H13F3N2O.C9H11F3N2O2.C6H11BrO2.C5H5F3N2.CH3F.CH2O3.2K.H/c1-3-16(29-13(2)11-19(27-29)21(23,24)25)20(31)28-10-4-5-17-18(28)12-26-30(17)15-8-6-14(22)7-9-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4-8(7(3)16)15-6(2)5-9(14-15)10(11,12)13;1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12;1-3-5(7)6(8)9-4-2;1-3-2-4(10-9-3)5(6,7)8;1-2;2-1-4-3;;;/h6-9,11-12,16H,3-5,10H2,1-2H3;3-6,8,14H,1-2,7H2;5,8H,4H2,1-3H3;4,6H,3H2,1-2H3,(H,15,16);5H,3-4H2,1-2H3;2H,1H3,(H,9,10);1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1/i;;;;;;1D
• InChIKey: GUMJWLXDNFSBNY-HEDYAXNFSA-M
• XLogP: 8.43
• TPSA: 280.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.50
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate?

The IUPAC name of dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate (CID 158347573) is dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate.

What is the SMILES notation for dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate?

The canonical SMILES for dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate is CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(F)(F)F)cc1C.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C.CCC(C(C)=O)n1nc(C(F)(F)F)cc1C.CCOC(=O)C(Br)CC.Cc1cc(C(F)(F)F)n[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.O=CO[O-].[2H]CF.[H-].[K+].[K+].

What is the InChIKey of dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate?

The InChIKey is GUMJWLXDNFSBNY-HEDYAXNFSA-M. The full InChI is InChI=1S/C21H21F4N5O.C12H12FN3.C10H13F3N2O.C9H11F3N2O2.C6H11BrO2.C5H5F3N2.CH3F.CH2O3.2K.H/c1-3-16(29-13(2)11-19(27-29)21(23,24)25)20(31)28-10-4-5-17-18(28)12-26-30(17)15-8-6-14(22)7-9-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-4-8(7(3)16)15-6(2)5-9(14-15)10(11,12)13;1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12;1-3-5(7)6(8)9-4-2;1-3-2-4(10-9-3)5(6,7)8;1-2;2-1-4-3;;;/h6-9,11-12,16H,3-5,10H2,1-2H3;3-6,8,14H,1-2,7H2;5,8H,4H2,1-3H3;4,6H,3H2,1-2H3,(H,15,16);5H,3-4H2,1-2H3;2H,1H3,(H,9,10);1H3;1,3H;;;/q;;;;;;;;2*+1;-1/p-1/i;;;;;;1D;;;;.

What are the key properties of dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate?

dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate has a molecular weight of 1643.50 g/mol, XLogP of 8.43, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate is sourced from PubChem (CID 158347573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).